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MMsINC code: MMs00341339

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(C)c1cc(cc(OC)c1)CN1CCNC(=O)C1CC(OCCC)=O

InChI:

InChI=1/C18H26N2O5/c1-4-7-25-17(21)11-16-18(22)19-5-6-20(16)12-13-8-14(23-2)10-15(9-13)24-3/h8-10,16H,4-7,11-12H2,1-3H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3672 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -2.49757	SlogP: 1.6139	Reactive groups: 1

Topological Properties
Globularity: 0.112172	Sterimol/B1: 3.0575	Sterimol/B2: 3.08197	Sterimol/B3: 4.61163
Sterimol/B4: 8.929	Sterimol/L: 15.7762

Surface and Volume Properties
Accessible surface: 624.145	Positive charged surface: 494.312	Negative charged surface: 129.833	Volume: 341.125
Hydrophobic surface: 495.193	Hydrophilic surface: 128.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00341340
ASINEX-ZINC04487725